(Z)-2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid

C13H19Br2NO6 — CID 162482788

About (Z)-2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid

(Z)-2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid (PubChem CID 162482788) has the molecular formula C13H19Br2NO6 and a molecular weight of 445.10 g/mol. Its IUPAC name is (Z)-2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid
• PubChem CID: 162482788
• Molecular Formula: C13H19Br2NO6
• Molecular Weight: 445.10 g/mol
• Exact Mass: 442.96
• IUPAC Name: (Z)-2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid
• SMILES: CC(C)(C)OC(=O)CCOCCNC(=O)/C(Br)=C(/Br)C(=O)O
• InChI: InChI=1S/C13H19Br2NO6/c1-13(2,3)22-8(17)4-6-21-7-5-16-11(18)9(14)10(15)12(19)20/h4-7H2,1-3H3,(H,16,18)(H,19,20)/b10-9-
• InChIKey: VGOWPIKEJLDWRY-KTKRTIGZSA-N
• XLogP: 1.94
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.10
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid (CID 162482788) is (Z)-2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid.

What is the SMILES notation for (Z)-2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid?

The canonical SMILES for (Z)-2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid is CC(C)(C)OC(=O)CCOCCNC(=O)/C(Br)=C(/Br)C(=O)O.

What is the InChIKey of (Z)-2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid?

The InChIKey is VGOWPIKEJLDWRY-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H19Br2NO6/c1-13(2,3)22-8(17)4-6-21-7-5-16-11(18)9(14)10(15)12(19)20/h4-7H2,1-3H3,(H,16,18)(H,19,20)/b10-9-.

What are the key properties of (Z)-2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid?

(Z)-2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 445.10 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 162482788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).